methyl (2R,3S)-3-(4-acetyloxy-3-iodophenyl)-3-bromo-2-(1,3-dioxoisoindol-2-yl)propanoate

C20H15BrINO6 — CID 102330538

About methyl (2R,3S)-3-(4-acetyloxy-3-iodophenyl)-3-bromo-2-(1,3-dioxoisoindol-2-yl)propanoate

methyl (2R,3S)-3-(4-acetyloxy-3-iodophenyl)-3-bromo-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 102330538) has the molecular formula C20H15BrINO6 and a molecular weight of 572.15 g/mol. Its IUPAC name is methyl (2R,3S)-3-(4-acetyloxy-3-iodophenyl)-3-bromo-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

• Compound Name: methyl (2R,3S)-3-(4-acetyloxy-3-iodophenyl)-3-bromo-2-(1,3-dioxoisoindol-2-yl)propanoate
• PubChem CID: 102330538
• Molecular Formula: C20H15BrINO6
• Molecular Weight: 572.15 g/mol
• Exact Mass: 570.91
• IUPAC Name: methyl (2R,3S)-3-(4-acetyloxy-3-iodophenyl)-3-bromo-2-(1,3-dioxoisoindol-2-yl)propanoate
• SMILES: COC(=O)[C@H]([C@@H](Br)c1ccc(OC(C)=O)c(I)c1)N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C20H15BrINO6/c1-10(24)29-15-8-7-11(9-14(15)22)16(21)17(20(27)28-2)23-18(25)12-5-3-4-6-13(12)19(23)26/h3-9,16-17H,1-2H3/t16-,17-/m0/s1
• InChIKey: CAHXIQIMQNTILY-IRXDYDNUSA-N
• XLogP: 3.49
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.15
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-(4-acetyloxy-3-iodophenyl)-3-bromo-2-(1,3-dioxoisoindol-2-yl)propanoate?

The IUPAC name of methyl (2R,3S)-3-(4-acetyloxy-3-iodophenyl)-3-bromo-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 102330538) is methyl (2R,3S)-3-(4-acetyloxy-3-iodophenyl)-3-bromo-2-(1,3-dioxoisoindol-2-yl)propanoate.

What is the SMILES notation for methyl (2R,3S)-3-(4-acetyloxy-3-iodophenyl)-3-bromo-2-(1,3-dioxoisoindol-2-yl)propanoate?

The canonical SMILES for methyl (2R,3S)-3-(4-acetyloxy-3-iodophenyl)-3-bromo-2-(1,3-dioxoisoindol-2-yl)propanoate is COC(=O)[C@H]([C@@H](Br)c1ccc(OC(C)=O)c(I)c1)N1C(=O)c2ccccc2C1=O.

What is the InChIKey of methyl (2R,3S)-3-(4-acetyloxy-3-iodophenyl)-3-bromo-2-(1,3-dioxoisoindol-2-yl)propanoate?

The InChIKey is CAHXIQIMQNTILY-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H15BrINO6/c1-10(24)29-15-8-7-11(9-14(15)22)16(21)17(20(27)28-2)23-18(25)12-5-3-4-6-13(12)19(23)26/h3-9,16-17H,1-2H3/t16-,17-/m0/s1.

What are the key properties of methyl (2R,3S)-3-(4-acetyloxy-3-iodophenyl)-3-bromo-2-(1,3-dioxoisoindol-2-yl)propanoate?

methyl (2R,3S)-3-(4-acetyloxy-3-iodophenyl)-3-bromo-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 572.15 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3S)-3-(4-acetyloxy-3-iodophenyl)-3-bromo-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 102330538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).